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Chemical ID: 5465822

Cc1cc(ccc1OC)CCCc2nnc(n2C)SCC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

5465822

Name [?]:

2-[[5-[3-(4-methoxy-3-methyl-phenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)-ethanone

SMILES [?]:

Cc1cc(ccc1OC)CCCc2nnc(n2C)SCC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H24N4O4S/c1-15-12-16(10-11-20(15)30-3)6-4-9-21-23-24-22(25(21)2)31-14-19(27)17-7-5-8-18(13-17)26(28)29/h5,7-8,10-13H,4,6,9,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,18,9,11,25,10,24,26,12,5,6,3,28,20,2,4,23,27,21,7,13,16,14,15,17,29,22,30,31,8,19/E:(28,29)/CRV:26.5/rA:31nCCCCCCCOCCCCCNNCNCSCCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;s10;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.35255
Area:	711.17
Solvation:	-10.4267
Coulombic:	-37.9468

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	440.517
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.58
LogP (Chemaxon):	4.08

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value